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{
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"results": [
{
"id": "mp-1076176",
"created_at": "2022-09-04T14:42:47.272119Z",
"structure_string": "La28 Sm4 Fe32 O80\n1.0\n0.004914 0.000751 11.054144\n11.825186 0.000380 0.004892\n-5.914363 15.852896 -5.528642\nLa Sm Fe O\n28 4 32 80\ndirect\n0.303456 0.063873 0.112549 La\n0.305285 0.063528 0.610799 La\n0.304992 0.564087 0.610774 La\n0.805106 0.064555 0.611483 La\n0.805832 0.564451 0.110740 La\n0.805481 0.564197 0.611498 La\n0.193351 0.434876 0.388147 La\n0.191360 0.436825 0.890217 La\n0.192654 0.935191 0.386752 La\n0.192757 0.936619 0.888942 La\n0.693616 0.436320 0.388369 La\n0.693510 0.935458 0.388649 La\n0.691750 0.935831 0.888823 La\n0.055044 0.297453 0.111837 La\n0.055060 0.297572 0.611485 La\n0.054554 0.796922 0.610897 La\n0.556082 0.296455 0.111121 La\n0.555867 0.298354 0.613134 La\n0.552941 0.797854 0.111751 La\n0.555023 0.796885 0.611012 La\n0.444268 0.203126 0.388942 La\n0.445052 0.204424 0.889086 La\n0.442738 0.702193 0.386861 La\n0.442001 0.701698 0.888408 La\n0.942723 0.201807 0.387019 La\n0.940895 0.203446 0.889140 La\n0.943402 0.702023 0.387520 La\n0.942145 0.702029 0.889652 La\n0.301394 0.565903 0.109703 Sm\n0.802575 0.064353 0.109031 Sm\n0.691347 0.435174 0.891054 Sm\n0.054401 0.795556 0.110632 Sm\n0.004952 0.999171 0.001442 Fe\n0.005106 0.999771 0.499534 Fe\n0.005099 0.501014 0.001403 Fe\n0.004856 0.499626 0.499802 Fe\n0.505417 0.000624 0.000703 Fe\n0.504727 0.000017 0.499713 Fe\n0.505312 0.500770 0.000434 Fe\n0.505052 0.500230 0.499851 Fe\n0.255903 0.251860 0.001583 Fe\n0.254714 0.249399 0.499712 Fe\n0.254697 0.750635 0.000922 Fe\n0.254917 0.750009 0.499437 Fe\n0.755387 0.249562 0.000434 Fe\n0.754780 0.249836 0.499763 Fe\n0.756301 0.750514 0.001179 Fe\n0.754543 0.750239 0.499602 Fe\n0.108392 0.100089 0.247903 Fe\n0.113008 0.103804 0.750908 Fe\n0.113971 0.603419 0.248201 Fe\n0.112376 0.601919 0.750387 Fe\n0.614808 0.101771 0.249427 Fe\n0.612820 0.104533 0.750797 Fe\n0.609513 0.602111 0.248159 Fe\n0.612972 0.601644 0.751621 Fe\n0.361963 0.399534 0.248931 Fe\n0.364835 0.397524 0.750830 Fe\n0.359683 0.895243 0.248568 Fe\n0.362378 0.897589 0.750310 Fe\n0.862207 0.395817 0.248881 Fe\n0.860579 0.397692 0.751755 Fe\n0.863183 0.898605 0.247743 Fe\n0.862213 0.897556 0.750681 Fe\n0.114399 0.116059 0.476483 O\n0.113191 0.119332 0.977614 O\n0.114943 0.616814 0.477418 O\n0.114729 0.621318 0.981248 O\n0.615159 0.116998 0.477625 O\n0.614573 0.118731 0.978206 O\n0.614748 0.617672 0.477929 O\n0.614485 0.616732 0.974999 O\n0.141304 0.389034 0.026173 O\n0.137159 0.382519 0.521783 O\n0.136776 0.883620 0.026423 O\n0.137080 0.882789 0.521204 O\n0.636786 0.383314 0.019856 O\n0.637214 0.383302 0.522334 O\n0.640831 0.887535 0.025146 O\n0.637668 0.883765 0.522061 O\n0.364790 0.110233 0.477582 O\n0.365047 0.110472 0.977853 O\n0.365024 0.610657 0.477405 O\n0.363997 0.609527 0.979129 O\n0.865554 0.111103 0.477773 O\n0.863126 0.107011 0.979915 O\n0.865064 0.610959 0.477741 O\n0.860183 0.604228 0.974426 O\n0.387605 0.393452 0.026242 O\n0.387174 0.388064 0.521224 O\n0.386483 0.888472 0.021947 O\n0.387848 0.888622 0.522078 O\n0.886738 0.386570 0.020571 O\n0.887228 0.388738 0.521864 O\n0.891019 0.890130 0.029353 O\n0.886859 0.888700 0.521041 O\n0.094743 0.117786 0.140101 O\n0.091212 0.114832 0.639740 O\n0.100556 0.617545 0.139311 O\n0.090626 0.614247 0.639660 O\n0.602487 0.114478 0.140124 O\n0.591516 0.115481 0.639728 O\n0.597094 0.616626 0.139430 O\n0.590901 0.614035 0.640776 O\n0.450029 0.385372 0.359246 O\n0.461748 0.386165 0.860363 O\n0.449868 0.885043 0.359965 O\n0.452101 0.884486 0.860667 O\n0.951283 0.384350 0.359905 O\n0.955256 0.384939 0.861290 O\n0.949809 0.883540 0.358306 O\n0.953051 0.885050 0.861262 O\n0.345973 0.272486 0.140439 O\n0.342037 0.274732 0.639728 O\n0.343498 0.771630 0.139634 O\n0.340778 0.775242 0.639481 O\n0.841331 0.272130 0.138914 O\n0.838963 0.276020 0.640307 O\n0.856347 0.771765 0.140267 O\n0.840947 0.775288 0.639796 O\n0.198653 0.222216 0.358879 O\n0.204666 0.226941 0.860976 O\n0.201447 0.725972 0.359693 O\n0.201746 0.725052 0.860739 O\n0.701001 0.225782 0.360070 O\n0.702897 0.227868 0.860769 O\n0.697822 0.723932 0.359540 O\n0.704646 0.727427 0.860977 O\n0.421895 0.066981 0.250677 O\n0.419912 0.069365 0.750374 O\n0.413384 0.569570 0.244188 O\n0.418602 0.569221 0.749504 O\n0.912138 0.068870 0.243921 O\n0.919696 0.069357 0.750643 O\n0.921846 0.567211 0.249284 O\n0.918848 0.568108 0.750319 O\n0.169884 0.432216 0.250309 O\n0.171042 0.430728 0.750707 O\n0.163967 0.926126 0.244623 O\n0.169109 0.931239 0.750132 O\n0.669669 0.431928 0.249700 O\n0.668523 0.430751 0.756182 O\n0.671112 0.930088 0.250063 O\n0.669230 0.932142 0.749998 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sm",
"density": 6.056009131870944,
"density_atomic": 0.06948728985298222,
"volume": 2072.321431799515,
"volume_molar": 8.666535668237097,
"formula_full": "La28 Sm4 Fe32 O80",
"formula_reduced": "La7Sm(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1213.84872288,
"energy_per_atom": -8.42950502,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1086.69672288,
"band_gap": 0.8200000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0046588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.640000Z",
"spacegroup": 1
},
{
"id": "mp-753981",
"created_at": "2022-09-04T14:42:47.283107Z",
"structure_string": "Li2 Mn7 F18\n1.0\n7.226077 0.000000 0.000000\n-3.485001 6.832353 0.000000\n-0.449077 -1.205633 7.800481\nLi Mn F\n2 7 18\ndirect\n0.365400 0.849953 0.571972 Li\n0.634600 0.150047 0.428028 Li\n0.217273 0.887896 0.177293 Mn\n0.000000 0.000000 0.500000 Mn\n0.185497 0.394519 0.212760 Mn\n0.383290 0.267267 0.873697 Mn\n0.616710 0.732733 0.126303 Mn\n0.814503 0.605481 0.787240 Mn\n0.782727 0.112104 0.822707 Mn\n0.075733 0.744739 0.928501 F\n0.162254 0.646183 0.301914 F\n0.064555 0.260726 0.400595 F\n0.080132 0.138855 0.752285 F\n0.310601 0.505221 0.004924 F\n0.541035 0.961617 0.201849 F\n0.468940 0.545431 0.315983 F\n0.276549 0.166956 0.106968 F\n0.683956 0.967127 0.551138 F\n0.316044 0.032873 0.448862 F\n0.723451 0.833044 0.893032 F\n0.531060 0.454569 0.684017 F\n0.458965 0.038383 0.798151 F\n0.689399 0.494779 0.995076 F\n0.919868 0.861145 0.247715 F\n0.935445 0.739274 0.599405 F\n0.837746 0.353817 0.698086 F\n0.924267 0.255261 0.071499 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.1925133584040966,
"density_atomic": 0.07010831015228255,
"volume": 385.1183966829779,
"volume_molar": 8.589767385520037,
"formula_full": "Li2 Mn7 F18",
"formula_reduced": "Li2Mn7F18",
"formula_anonymous": "A2B7C18",
"energy": -180.12368178,
"energy_per_atom": -6.671247473333334,
"energy_above_hull": null,
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"band_gap": 0.6911,
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"updated_at": "2021-11-28T01:35:52.382000Z",
"spacegroup": 2
},
{
"id": "mp-1518369",
"created_at": "2022-09-04T14:42:47.286210Z",
"structure_string": "Na1 La1 Hf2 O6\n1.0\n0.000000 -4.106918 -4.106918\n4.106918 0.000000 -4.106918\n4.106918 -4.106918 0.000000\nNa La Hf O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 -0.000000 -0.000000 La\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n-0.000000 -0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"La",
"Hf",
"O"
],
"chemical_system": "Hf-La-Na-O",
"density": 7.369796035280766,
"density_atomic": 0.07218083625430888,
"volume": 138.54092746678373,
"volume_molar": 8.343129662259217,
"formula_full": "Na1 La1 Hf2 O6",
"formula_reduced": "NaLaHf2O6",
"formula_anonymous": "ABC2D6",
"energy": -91.8057724,
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"updated_at": "2021-11-28T01:35:48.647000Z",
"spacegroup": 225
},
{
"id": "mp-743935",
"created_at": "2022-09-04T14:42:47.288104Z",
"structure_string": "Zn4 H20 N24 O10\n1.0\n7.179410 0.000000 0.000000\n0.000000 9.852429 0.000000\n0.000000 9.661032 12.564649\nZn H N O\n4 20 24 10\ndirect\n0.813335 0.565627 0.499041 Zn\n0.186665 0.434373 0.500959 Zn\n0.813335 0.434373 0.000959 Zn\n0.186665 0.565627 0.999041 Zn\n0.763477 0.427736 0.812919 H\n0.236523 0.572264 0.187081 H\n0.763477 0.572264 0.687081 H\n0.236523 0.427736 0.312919 H\n0.841889 0.385889 0.434610 H\n0.158111 0.614111 0.565390 H\n0.841889 0.614111 0.065390 H\n0.158111 0.385889 0.934610 H\n0.380660 0.138324 0.680284 H\n0.619340 0.861676 0.319716 H\n0.380660 0.861676 0.819716 H\n0.619340 0.138324 0.180284 H\n0.490653 0.204420 0.297368 H\n0.509347 0.795580 0.702632 H\n0.490653 0.795580 0.202632 H\n0.509347 0.204420 0.797368 H\n0.570279 0.388834 0.197275 H\n0.429721 0.611166 0.802725 H\n0.570279 0.611166 0.302725 H\n0.429721 0.388834 0.697275 H\n0.465768 0.164736 0.547470 N\n0.534232 0.835264 0.452530 N\n0.465768 0.835264 0.952530 N\n0.534232 0.164736 0.047470 N\n0.501606 0.703453 0.040777 N\n0.498394 0.296547 0.959223 N\n0.501606 0.296547 0.459223 N\n0.498394 0.703453 0.540777 N\n0.299479 0.293243 0.470025 N\n0.700521 0.706757 0.529975 N\n0.299479 0.706757 0.029975 N\n0.700521 0.293243 0.970025 N\n0.516166 0.723508 0.282944 N\n0.483834 0.276492 0.717056 N\n0.516166 0.276492 0.217056 N\n0.483834 0.723508 0.782944 N\n0.968035 0.211744 0.801180 N\n0.031965 0.788256 0.198820 N\n0.968035 0.788256 0.698820 N\n0.031965 0.211744 0.301180 N\n0.911511 0.753979 0.775159 N\n0.088489 0.246021 0.224841 N\n0.911511 0.246021 0.724841 N\n0.088489 0.753979 0.275159 N\n0.684573 0.500000 0.750000 O\n0.315427 0.500000 0.250000 O\n0.907959 0.413809 0.475606 O\n0.092041 0.586191 0.524394 O\n0.907959 0.586191 0.024394 O\n0.092041 0.413809 0.975606 O\n0.676244 0.193189 0.208758 O\n0.323756 0.806811 0.791242 O\n0.676244 0.806811 0.291242 O\n0.323756 0.193189 0.708758 O\n",
"nsites": 58,
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"N",
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],
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"volume": 888.7557640055951,
"volume_molar": 9.227952262246612,
"formula_full": "Zn4 H20 N24 O10",
"formula_reduced": "Zn2H10N12O5",
"formula_anonymous": "A2B5C10D12",
"energy": -334.94046414,
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"updated_at": "2021-11-28T01:35:48.348000Z",
"spacegroup": 13
},
{
"id": "mp-1183157",
"created_at": "2022-09-04T14:42:47.294853Z",
"structure_string": "Ac1 Th1\n1.0\n3.742236 0.000000 0.000000\n-1.871117 3.240879 0.000000\n0.000000 0.000000 6.189603\nAc Th\n1 1\ndirect\n0.666665 0.333334 0.750000 Ac\n0.333333 0.666667 0.250001 Th\n",
"nsites": 2,
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"elements": [
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],
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"density": 10.154090026482757,
"density_atomic": 0.02664239189679532,
"volume": 75.06833499587438,
"volume_molar": 22.60360399819948,
"formula_full": "Ac1 Th1",
"formula_reduced": "AcTh",
"formula_anonymous": "AB",
"energy": -11.19928153,
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"energy_uncorrected": -11.19928153,
"band_gap": 0.0,
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"total_magnetization": 0.0072855,
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"updated_at": "2021-11-28T01:35:53.888000Z",
"spacegroup": 187
},
{
"id": "mp-1009820",
"created_at": "2022-09-04T14:42:47.297212Z",
"structure_string": "Sn1 C1\n1.0\n0.000000 2.543310 2.543310\n2.543310 0.000000 2.543310\n2.543310 2.543310 0.000000\nSn C\n1 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 C\n",
"nsites": 2,
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"elements": [
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"density": 6.597289924722662,
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"volume": 32.90242381949338,
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"formula_full": "Sn1 C1",
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"updated_at": "2021-11-28T01:35:55.097000Z",
"spacegroup": 216
},
{
"id": "mp-4044",
"created_at": "2022-09-04T14:42:47.299422Z",
"structure_string": "Er4 Ag4 Se8\n1.0\n4.246211 0.000000 0.000000\n0.000000 6.821975 0.000000\n0.000000 0.000000 13.744180\nEr Ag Se\n4 4 8\ndirect\n0.221520 0.292801 0.127686 Er\n0.721520 0.207199 0.872314 Er\n0.778480 0.792801 0.372314 Er\n0.278480 0.707199 0.627686 Er\n0.507056 0.705697 0.873584 Ag\n0.492944 0.205697 0.626416 Ag\n0.007056 0.794303 0.126416 Ag\n0.992944 0.294303 0.373584 Ag\n0.770855 0.512318 0.527084 Se\n0.270855 0.987682 0.472916 Se\n0.229145 0.012318 0.972916 Se\n0.729145 0.487682 0.027084 Se\n0.777179 0.911440 0.726064 Se\n0.722821 0.088560 0.226064 Se\n0.222821 0.411440 0.773936 Se\n0.277179 0.588560 0.273936 Se\n",
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"formula_full": "Er4 Ag4 Se8",
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"updated_at": "2021-11-28T01:36:09.619000Z",
"spacegroup": 19
},
{
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{
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{
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"structure_string": "Ca1 Ti3 V5 O16\n1.0\n6.012222 -0.111618 -0.084563\n-3.104346 5.274158 0.047230\n-0.069528 0.022449 10.572010\nCa Ti V O\n1 3 5 16\ndirect\n0.315752 0.656946 0.444296 Ca\n0.056402 0.751138 0.155895 Ti\n0.337157 0.363718 0.168036 Ti\n0.334151 0.167309 0.692244 Ti\n0.327745 0.663686 0.749778 V\n0.659448 0.995253 0.172908 V\n0.659459 0.300842 0.959611 V\n0.822896 0.159488 0.707047 V\n0.831322 0.676265 0.723949 V\n0.167006 0.826872 0.626023 O\n0.011249 0.601926 0.298465 O\n0.352301 0.675966 0.115923 O\n0.002766 0.027402 0.197535 O\n0.995694 0.983406 0.802922 O\n0.175702 0.348898 0.627386 O\n0.592304 0.013608 0.323557 O\n0.430312 0.430772 0.321064 O\n0.400652 0.099391 0.086905 O\n0.631901 0.808541 0.632092 O\n0.509055 0.461667 0.825040 O\n0.503481 0.022344 0.820477 O\n0.658636 0.344524 0.617703 O\n0.722256 0.571735 0.071882 O\n0.967398 0.487856 0.819496 O\n0.878706 0.237728 0.034059 O\n",
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}