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{
"id": "mp-5331",
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"structure_string": "Al3 P3 O12\n1.0\n2.527496 -4.377751 0.000000\n2.527496 4.377751 0.000000\n0.000000 0.000000 11.162232\nAl P O\n3 3 12\ndirect\n0.472984 0.000000 0.333333 Al\n0.000000 0.472984 0.666667 Al\n0.527016 0.527016 0.000000 Al\n0.473602 0.000000 0.833333 P\n0.000000 0.473602 0.166667 P\n0.526398 0.526398 0.500000 P\n0.246554 0.417563 0.111502 O\n0.582437 0.828991 0.444835 O\n0.171009 0.753446 0.778169 O\n0.828991 0.582437 0.555165 O\n0.753446 0.171009 0.221831 O\n0.417563 0.246554 0.888498 O\n0.417487 0.280076 0.401759 O\n0.719924 0.137411 0.735092 O\n0.862589 0.582513 0.068426 O\n0.137411 0.719924 0.264908 O\n0.582513 0.862589 0.931574 O\n0.280076 0.417487 0.598241 O\n",
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{
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"volume": 960.3279754950516,
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"formula_full": "H52 S8 N12 O32",
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"updated_at": "2021-11-28T01:34:37.546000Z",
"spacegroup": 13
},
{
"id": "mp-3980",
"created_at": "2022-09-04T14:39:11.863191Z",
"structure_string": "Li1 Sb1 F6\n1.0\n4.861978 -2.659839 0.000000\n4.861978 2.659839 0.000000\n3.406862 0.000000 4.371140\nLi Sb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.861366 0.659088 0.239398 F\n0.239398 0.861366 0.659088 F\n0.340912 0.760602 0.138634 F\n0.659088 0.239398 0.861366 F\n0.760602 0.138634 0.340912 F\n0.138634 0.340912 0.760602 F\n",
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"density": 3.564597250374786,
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"volume": 113.05585299091658,
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"formula_full": "Li1 Sb1 F6",
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{
"id": "mp-777553",
"created_at": "2022-09-04T14:48:00.416437Z",
"structure_string": "Li6 Fe6 F24\n1.0\n3.884485 -6.728125 0.000000\n3.884485 6.728125 0.000000\n0.000000 0.000000 7.917478\nLi Fe F\n6 6 24\ndirect\n0.954753 0.800949 0.055369 Li\n0.996308 0.347227 0.999587 Li\n0.350919 0.003692 0.666254 Li\n0.199051 0.153804 0.388702 Li\n0.652773 0.649081 0.332920 Li\n0.846196 0.045247 0.722036 Li\n0.129511 0.662162 0.381390 Fe\n0.337838 0.467350 0.714723 Fe\n0.532650 0.870489 0.048057 Fe\n0.407398 0.241536 0.064380 Fe\n0.834138 0.592602 0.731047 Fe\n0.758464 0.165862 0.397713 Fe\n0.274309 0.707359 0.157926 F\n0.377444 0.016526 0.925459 F\n0.100454 0.732430 0.631665 F\n0.983474 0.360918 0.258792 F\n0.267570 0.368024 0.964999 F\n0.311212 0.231495 0.616090 F\n0.433051 0.725691 0.824592 F\n0.292641 0.566949 0.491259 F\n0.631976 0.899546 0.298332 F\n0.145498 0.059425 0.149742 F\n0.447597 0.382271 0.271810 F\n0.292805 0.945174 0.405219 F\n0.639082 0.622556 0.592126 F\n0.574107 0.406121 0.850596 F\n0.652369 0.707195 0.071885 F\n0.913926 0.854502 0.816409 F\n0.920283 0.688788 0.282757 F\n0.832014 0.425893 0.517263 F\n0.617729 0.065326 0.605144 F\n0.934674 0.552403 0.938477 F\n0.593879 0.167986 0.183929 F\n0.054826 0.347631 0.738552 F\n0.940575 0.086074 0.483075 F\n0.768505 0.079717 0.949424 F\n",
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{
"id": "mp-1020594",
"created_at": "2022-09-04T14:48:00.083959Z",
"structure_string": "Zn8 Si4 O16\n1.0\n5.142864 0.000000 0.000000\n0.000000 6.743913 0.000000\n0.000000 0.000000 10.435498\nZn Si O\n8 4 16\ndirect\n0.674034 0.999367 0.655626 Zn\n0.825966 0.500633 0.155626 Zn\n0.325966 0.499367 0.344374 Zn\n0.174034 0.000633 0.844374 Zn\n0.325966 0.000633 0.344374 Zn\n0.174034 0.499367 0.844374 Zn\n0.674034 0.500633 0.655626 Zn\n0.825966 0.999367 0.155626 Zn\n0.176534 0.250000 0.593018 Si\n0.323466 0.250000 0.093018 Si\n0.823466 0.750000 0.406982 Si\n0.676534 0.750000 0.906982 Si\n0.857779 0.250000 0.612045 O\n0.642221 0.250000 0.112045 O\n0.142221 0.750000 0.387955 O\n0.357779 0.750000 0.887955 O\n0.235940 0.250000 0.941418 O\n0.264060 0.250000 0.441418 O\n0.764060 0.750000 0.058582 O\n0.735940 0.750000 0.558582 O\n0.294214 0.050631 0.663964 O\n0.205786 0.449369 0.163964 O\n0.705786 0.550631 0.336036 O\n0.794214 0.949369 0.836036 O\n0.705786 0.949369 0.336036 O\n0.794214 0.550631 0.836036 O\n0.294214 0.449369 0.663964 O\n0.205786 0.050631 0.163964 O\n",
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},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.634821 0.000000 0.000000\n-0.000000 13.658398 0.000000\n0.000000 0.000000 13.807915\nRb Mg Si O\n16 8 40 96\ndirect\n0.646675 0.152979 0.354227 Rb\n0.146675 0.347021 0.645773 Rb\n0.353325 0.652979 0.145773 Rb\n0.853325 0.847021 0.854227 Rb\n0.353325 0.847021 0.645773 Rb\n0.853325 0.652979 0.354227 Rb\n0.646675 0.347021 0.854227 Rb\n0.146675 0.152979 0.145773 Rb\n0.899691 0.389209 0.108870 Rb\n0.399691 0.110791 0.891130 Rb\n0.100309 0.889209 0.391130 Rb\n0.600309 0.610791 0.608870 Rb\n0.100309 0.610791 0.891130 Rb\n0.600309 0.889209 0.108870 Rb\n0.899691 0.110791 0.608870 Rb\n0.399691 0.389209 0.391130 Rb\n0.868612 0.828606 0.564939 Mg\n0.368612 0.671394 0.435061 Mg\n0.131388 0.328606 0.935061 Mg\n0.631388 0.171394 0.064939 Mg\n0.131388 0.171394 0.435061 Mg\n0.631388 0.328606 0.564939 Mg\n0.868612 0.671394 0.064939 Mg\n0.368612 0.828606 0.935061 Mg\n0.607079 0.656843 0.899621 Si\n0.107079 0.843157 0.100379 Si\n0.392921 0.156843 0.600379 Si\n0.892921 0.343157 0.399621 Si\n0.392921 0.343157 0.100379 Si\n0.892921 0.156843 0.899621 Si\n0.607079 0.843157 0.399621 Si\n0.107079 0.656843 0.600379 Si\n0.104070 0.110696 0.860133 Si\n0.604070 0.389304 0.139867 Si\n0.895930 0.610696 0.639867 Si\n0.395930 0.889304 0.360133 Si\n0.895930 0.889304 0.139867 Si\n0.395930 0.610696 0.860133 Si\n0.104070 0.389304 0.360133 Si\n0.604070 0.110696 0.639867 Si\n0.141160 0.615407 0.384008 Si\n0.641160 0.884593 0.615992 Si\n0.858840 0.115407 0.115992 Si\n0.358840 0.384593 0.884008 Si\n0.858840 0.384593 0.615992 Si\n0.358840 0.115407 0.384008 Si\n0.141160 0.884593 0.884008 Si\n0.641160 0.615407 0.115992 Si\n0.426009 0.373245 0.678333 Si\n0.926009 0.126755 0.321667 Si\n0.573991 0.873245 0.821667 Si\n0.073991 0.626755 0.178333 Si\n0.573991 0.626755 0.321667 Si\n0.073991 0.873245 0.678333 Si\n0.426009 0.126755 0.178333 Si\n0.926009 0.373245 0.821667 Si\n0.322251 0.922001 0.149859 Si\n0.822251 0.577999 0.850141 Si\n0.677749 0.422001 0.350141 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{
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{
"id": "mp-1212218",
"created_at": "2022-09-04T14:48:02.187283Z",
"structure_string": "La32 Sb8 Se60\n1.0\n-8.332503 -8.332503 10.503244\n-8.332503 8.332503 -10.503244\n8.332503 -8.332503 -10.503244\nLa Sb Se\n32 8 60\ndirect\n0.631492 0.468979 0.799468 La\n0.368508 0.167976 0.837488 La\n0.169512 0.587488 0.718979 La\n0.669512 0.968979 0.337488 La\n0.830488 0.549468 0.417976 La\n0.330488 0.667976 0.299468 La\n0.868508 0.087488 0.917976 La\n0.131492 0.049468 0.218979 La\n0.826047 0.782188 0.917513 La\n0.173953 0.091466 0.956141 La\n0.364675 0.706141 0.032188 La\n0.864675 0.282188 0.456141 La\n0.635325 0.667513 0.341466 La\n0.135325 0.591466 0.417513 La\n0.673953 0.206141 0.841466 La\n0.326047 0.167513 0.532188 La\n0.345684 0.458086 0.528449 La\n0.654316 0.182765 0.112402 La\n0.429636 0.862402 0.708086 La\n0.929636 0.958086 0.612402 La\n0.570364 0.278449 0.432765 La\n0.070364 0.682765 0.028449 La\n0.154316 0.362401 0.932765 La\n0.845684 0.778449 0.208086 La\n0.707719 0.601721 0.608478 La\n0.292281 0.900759 0.894001 La\n0.493242 0.644001 0.851721 La\n0.993242 0.101721 0.394001 La\n0.506758 0.358478 0.150759 La\n0.006758 0.400759 0.108478 La\n0.792281 0.144001 0.650759 La\n0.207719 0.858478 0.351721 La\n0.612424 0.799241 0.618914 Sb\n0.387576 0.006490 0.186817 Sb\n0.680327 0.936817 0.049241 Sb\n0.180327 0.299241 0.686817 Sb\n0.319673 0.368914 0.256490 Sb\n0.819673 0.506490 0.118914 Sb\n0.887576 0.436817 0.756490 Sb\n0.112424 0.868914 0.549241 Sb\n0.587653 0.623398 0.718084 Se\n0.412347 0.130430 0.035745 Se\n0.405314 0.785745 0.873398 Se\n0.905314 0.123398 0.535745 Se\n0.594686 0.468084 0.380430 Se\n0.094686 0.630430 0.218084 Se\n0.912347 0.285745 0.880430 Se\n0.087653 0.968084 0.373398 Se\n0.512027 0.627437 0.461846 Se\n0.487973 0.949820 0.115410 Se\n0.665590 0.865410 0.877437 Se\n0.165590 0.127437 0.615410 Se\n0.334410 0.211846 0.199820 Se\n0.834410 0.449820 0.961847 Se\n0.987973 0.365410 0.699820 Se\n0.012027 0.711847 0.377437 Se\n0.200571 0.473437 0.328284 Se\n0.799429 0.127713 0.272866 Se\n0.645152 0.022866 0.723437 Se\n0.145152 0.973437 0.772866 Se\n0.354848 0.078284 0.377713 Se\n0.854848 0.627713 0.828284 Se\n0.299429 0.522866 0.877713 Se\n0.700571 0.578284 0.223437 Se\n0.817155 0.835320 0.726620 Se\n0.182845 0.909465 0.018165 Se\n0.608700 0.768165 0.085320 Se\n0.108700 0.335320 0.518165 Se\n0.391300 0.476620 0.159465 Se\n0.891300 0.409465 0.226620 Se\n0.682845 0.268165 0.659465 Se\n0.317155 0.976620 0.585320 Se\n0.000000 0.999793 0.999793 Se\n0.500000 0.749793 0.249793 Se\n0.000000 0.499793 0.499793 Se\n0.500000 0.249793 0.749793 Se\n0.810155 0.476233 0.589032 Se\n0.189845 0.778877 0.666078 Se\n0.387201 0.416078 0.726233 Se\n0.887201 0.976233 0.166078 Se\n0.612799 0.339032 0.028877 Se\n0.112799 0.278877 0.089032 Se\n0.689845 0.916078 0.528877 Se\n0.310155 0.839032 0.226233 Se\n0.510378 0.383534 0.560384 Se\n0.489622 0.050006 0.873156 Se\n0.323151 0.623156 0.633534 Se\n0.823151 0.883534 0.373156 Se\n0.676849 0.310384 0.300006 Se\n0.176849 0.550006 0.060384 Se\n0.989622 0.123156 0.800006 Se\n0.010378 0.810384 0.133534 Se\n0.353267 0.785211 0.481321 Se\n0.646733 0.128054 0.431944 Se\n0.803890 0.181944 0.035211 Se\n0.303890 0.285211 0.931944 Se\n0.196110 0.231321 0.378054 Se\n0.696110 0.628054 0.981321 Se\n0.146733 0.681944 0.878054 Se\n0.853267 0.731321 0.535211 Se\n",
"nsites": 100,
"nelements": 3,
"elements": [
"La",
"Sb",
"Se"
],
"chemical_system": "La-Sb-Se",
"density": 5.7818310416302,
"density_atomic": 0.034281956272157875,
"volume": 2916.986393837014,
"volume_molar": 17.5665026586913,
"formula_full": "La32 Sb8 Se60",
"formula_reduced": "La8Sb2Se15",
"formula_anonymous": "A2B8C15",
"energy": -596.58685971,
"energy_per_atom": -5.9658685971,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.26685971,
"band_gap": 1.5434,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.103000Z",
"spacegroup": 110
},
{
"id": "mp-708965",
"created_at": "2022-09-04T14:48:01.310431Z",
"structure_string": "H32 C12 N16 O16\n1.0\n8.708945 0.000000 0.000000\n0.000000 8.587950 0.000000\n0.000000 0.153344 10.166033\nH C N O\n32 12 16 16\ndirect\n0.467864 0.318959 0.414314 H\n0.967864 0.181041 0.585686 H\n0.532136 0.681041 0.585686 H\n0.032136 0.818959 0.414314 H\n0.455823 0.228440 0.575714 H\n0.955823 0.271560 0.424286 H\n0.544177 0.771560 0.424286 H\n0.044177 0.728440 0.575714 H\n0.609852 0.361801 0.536331 H\n0.109852 0.138199 0.463669 H\n0.390148 0.638199 0.463669 H\n0.890148 0.861801 0.536331 H\n0.667362 0.005098 0.118124 H\n0.167362 0.494902 0.881876 H\n0.332638 0.994902 0.881876 H\n0.832638 0.505098 0.118124 H\n0.825752 0.874605 0.161743 H\n0.325752 0.625395 0.838257 H\n0.174248 0.125395 0.838257 H\n0.674248 0.374605 0.161743 H\n0.293134 0.280030 0.235451 H\n0.793134 0.219970 0.764549 H\n0.706866 0.719970 0.764549 H\n0.206866 0.780030 0.235451 H\n0.293732 0.070526 0.220026 H\n0.793732 0.429474 0.779974 H\n0.706268 0.929474 0.779974 H\n0.206268 0.570526 0.220026 H\n0.340147 0.195776 0.080481 H\n0.840147 0.304224 0.919519 H\n0.659853 0.804224 0.919519 H\n0.159853 0.695776 0.080481 H\n0.773604 0.989600 0.174507 C\n0.273604 0.510400 0.825493 C\n0.226396 0.010400 0.825493 C\n0.726396 0.489600 0.174507 C\n0.532317 0.272463 0.498390 C\n0.032317 0.227537 0.501610 C\n0.467683 0.727537 0.501610 C\n0.967683 0.772463 0.498390 C\n0.271294 0.181938 0.170303 C\n0.771294 0.318062 0.829697 C\n0.728706 0.818062 0.829697 C\n0.228706 0.681938 0.170303 C\n0.628348 0.139816 0.458104 N\n0.128348 0.360184 0.541896 N\n0.371652 0.860184 0.541896 N\n0.871652 0.639816 0.458104 N\n0.108000 0.194024 0.131613 N\n0.608000 0.305976 0.868387 N\n0.892000 0.805976 0.868387 N\n0.392000 0.694024 0.131613 N\n0.644007 0.123321 0.333558 N\n0.144007 0.376679 0.666442 N\n0.355993 0.876679 0.666442 N\n0.855993 0.623321 0.333558 N\n0.022820 0.079360 0.169700 N\n0.522820 0.420640 0.830300 N\n0.977180 0.920640 0.830300 N\n0.477180 0.579360 0.169700 N\n0.872345 0.111224 0.128748 O\n0.372345 0.388776 0.871252 O\n0.127655 0.888776 0.871252 O\n0.627655 0.611224 0.128748 O\n0.744240 0.998706 0.312671 O\n0.244240 0.501294 0.687329 O\n0.255760 0.001294 0.687329 O\n0.755760 0.498706 0.312671 O\n0.690056 0.057109 0.547942 O\n0.190056 0.442891 0.452058 O\n0.309944 0.942891 0.452058 O\n0.809944 0.557109 0.547942 O\n0.064629 0.313992 0.068231 O\n0.564629 0.186008 0.931769 O\n0.935371 0.686008 0.931769 O\n0.435371 0.813992 0.068231 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.4337191291448668,
"density_atomic": 0.09995557505475337,
"volume": 760.3377796422955,
"volume_molar": 6.024817281778639,
"formula_full": "H32 C12 N16 O16",
"formula_reduced": "H8C3(NO)4",
"formula_anonymous": "A3B4C4D8",
"energy": -450.74206856,
"energy_per_atom": -5.930816691578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.75006855999993,
"band_gap": 3.3614,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.936000Z",
"spacegroup": 14
},
{
"id": "mp-759726",
"created_at": "2022-09-04T14:47:56.144907Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n-0.042670 0.000832 5.092833\n-6.374429 -0.000092 -0.055518\n-0.000140 -10.897455 -0.001779\nLi Mn Si O\n8 4 4 16\ndirect\n0.181375 0.000460 0.587606 Li\n0.318420 0.499518 0.087674 Li\n0.181384 0.498090 0.587593 Li\n0.681536 0.500432 0.913071 Li\n0.818632 0.501828 0.413245 Li\n0.681502 0.998236 0.913183 Li\n0.818614 0.999395 0.413141 Li\n0.318431 0.001807 0.087639 Li\n0.181030 0.749080 0.833386 Mn\n0.818908 0.251120 0.167471 Mn\n0.318938 0.750987 0.333848 Mn\n0.681088 0.248797 0.666940 Mn\n0.825437 0.750844 0.161455 Si\n0.674377 0.749033 0.661296 Si\n0.325588 0.250820 0.339492 Si\n0.174560 0.249334 0.839306 Si\n0.150133 0.750673 0.157487 O\n0.349688 0.749500 0.657185 O\n0.650306 0.250686 0.343620 O\n0.849926 0.249190 0.843264 O\n0.770016 0.749596 0.807619 O\n0.729983 0.750597 0.307574 O\n0.270105 0.249159 0.693199 O\n0.229984 0.250700 0.193148 O\n0.712094 0.963202 0.092152 O\n0.787991 0.961017 0.591763 O\n0.711884 0.538674 0.091911 O\n0.787567 0.536806 0.592136 O\n0.212232 0.462969 0.408707 O\n0.288024 0.461613 0.908797 O\n0.212164 0.038735 0.408911 O\n0.288067 0.037096 0.908661 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.0207593977937854,
"density_atomic": 0.09044665125417446,
"volume": 353.7997212309513,
"volume_molar": 6.658224131567342,
"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -238.86485449000003,
"energy_per_atom": -7.464526702812501,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -221.20085449,
"band_gap": 3.0557000000000003,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.316000Z",
"spacegroup": 62
}
]
}