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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12179",
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"results": [
{
"id": "mp-1104248",
"created_at": "2022-09-04T14:48:02.040351Z",
"structure_string": "Cd1 H6 C2 I2 N2 O2\n1.0\n4.257829 0.059095 -0.389475\n-0.701744 7.114698 -3.363406\n0.026086 0.001709 8.444880\nCd H C I N O\n1 6 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Cd\n0.631038 0.367992 0.031044 H\n0.368962 0.632008 0.968956 H\n0.778566 0.151594 0.904722 H\n0.221434 0.848406 0.095278 H\n0.704381 0.185928 0.645757 H\n0.295619 0.814072 0.354243 H\n0.638021 0.298712 0.767312 C\n0.361979 0.701288 0.232688 C\n0.953674 0.214386 0.331111 I\n0.046326 0.785614 0.668889 I\n0.688186 0.271438 0.911603 N\n0.311814 0.728562 0.088397 N\n0.525238 0.442885 0.764410 O\n0.474762 0.557115 0.235590 O\n",
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"elements": [
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"C",
"I",
"N",
"O"
],
"chemical_system": "C-Cd-H-I-N-O",
"density": 2.956734938955719,
"density_atomic": 0.05853329372900594,
"volume": 256.2644102935012,
"volume_molar": 10.288402337105715,
"formula_full": "Cd1 H6 C2 I2 N2 O2",
"formula_reduced": "CdH6C2I2(NO)2",
"formula_anonymous": "AB2C2D2E2F6",
"energy": -80.46232456,
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"updated_at": "2021-11-28T01:38:22.033000Z",
"spacegroup": 2
},
{
"id": "mp-1153970",
"created_at": "2022-09-04T14:48:02.078641Z",
"structure_string": "Zn8 In2 Ga2 O14\n1.0\n1.663907 -2.881971 0.000000\n1.663907 2.881971 0.000000\n0.000000 0.000000 33.396091\nZn In Ga O\n8 2 2 14\ndirect\n0.666667 0.333333 0.407773 Zn\n0.333333 0.666667 0.592227 Zn\n0.333333 0.666667 0.907773 Zn\n0.666667 0.333333 0.092227 Zn\n0.000000 0.000000 0.328948 Zn\n0.000000 0.000000 0.671052 Zn\n0.000000 0.000000 0.828948 Zn\n0.000000 0.000000 0.171052 Zn\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.250000 Ga\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.467201 O\n0.333333 0.666667 0.532799 O\n0.333333 0.666667 0.967201 O\n0.666667 0.333333 0.032799 O\n0.000000 0.000000 0.388896 O\n0.000000 0.000000 0.611104 O\n0.000000 0.000000 0.888896 O\n0.000000 0.000000 0.111104 O\n0.666667 0.333333 0.310013 O\n0.333333 0.666667 0.689987 O\n0.333333 0.666667 0.810013 O\n0.666667 0.333333 0.189987 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Zn",
"In",
"Ga",
"O"
],
"chemical_system": "Ga-In-O-Zn",
"density": 5.787666203914077,
"density_atomic": 0.0811762642914226,
"volume": 320.29066903916714,
"volume_molar": 7.418598050263225,
"formula_full": "Zn8 In2 Ga2 O14",
"formula_reduced": "Zn4InGaO7",
"formula_anonymous": "ABC4D7",
"energy": -140.92615067,
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"band_gap": 0.9546,
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"total_magnetization": 8.1e-05,
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"updated_at": "2021-11-28T01:38:17.755000Z",
"spacegroup": 194
},
{
"id": "mp-1194835",
"created_at": "2022-09-04T14:48:02.105289Z",
"structure_string": "Cr2 H24 N6 O16\n1.0\n-4.972740 -4.911444 0.000000\n-4.972740 4.911444 0.000000\n0.000000 0.000000 -8.473707\nCr H N O\n2 24 6 16\ndirect\n0.748592 0.251408 0.823148 Cr\n0.251408 0.748592 0.323148 Cr\n0.631406 0.787716 0.500192 H\n0.212284 0.368594 0.500192 H\n0.368594 0.212284 0.000192 H\n0.787716 0.631406 0.000192 H\n0.747374 0.875868 0.657987 H\n0.124132 0.252626 0.657987 H\n0.252626 0.124132 0.157987 H\n0.875868 0.747374 0.157987 H\n0.872700 0.739259 0.528305 H\n0.260741 0.127300 0.528305 H\n0.127300 0.260741 0.028305 H\n0.739259 0.872700 0.028305 H\n0.702935 0.634510 0.641397 H\n0.365490 0.297065 0.641397 H\n0.297065 0.365490 0.141397 H\n0.634510 0.702935 0.141397 H\n0.179532 0.820468 0.893389 H\n0.820468 0.179532 0.393389 H\n0.234898 0.594811 0.840229 H\n0.405189 0.765102 0.840229 H\n0.765102 0.405189 0.340229 H\n0.594811 0.234898 0.340229 H\n0.232812 0.767188 0.702891 H\n0.767188 0.232812 0.202891 H\n0.737681 0.760176 0.581897 N\n0.239824 0.262319 0.581897 N\n0.262319 0.239824 0.081897 N\n0.760176 0.737681 0.081897 N\n0.262633 0.737367 0.819427 N\n0.737367 0.262633 0.319427 N\n0.550252 0.449748 0.861323 O\n0.449748 0.550252 0.361323 O\n0.948136 0.451073 0.836404 O\n0.548927 0.051864 0.836404 O\n0.051864 0.548927 0.336404 O\n0.451073 0.948136 0.336404 O\n0.943197 0.056803 0.767988 O\n0.056803 0.943197 0.267988 O\n0.908616 0.354548 0.984437 O\n0.645452 0.091384 0.984437 O\n0.091384 0.645452 0.484437 O\n0.354548 0.908616 0.484437 O\n0.851614 0.148386 0.633056 O\n0.148386 0.851614 0.133056 O\n0.586647 0.413353 0.695381 O\n0.413353 0.586647 0.195381 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"H",
"N",
"O"
],
"chemical_system": "Cr-H-N-O",
"density": 1.8783845657535496,
"density_atomic": 0.11596657995701962,
"volume": 413.9123531778734,
"volume_molar": 5.192996777374972,
"formula_full": "Cr2 H24 N6 O16",
"formula_reduced": "CrH12N3O8",
"formula_anonymous": "AB3C8D12",
"energy": -257.75633889,
"energy_per_atom": -5.369923726875,
"energy_above_hull": null,
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"energy_uncorrected": -249.01633889,
"band_gap": 1.8408,
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"updated_at": "2021-11-28T01:38:24.632000Z",
"spacegroup": 36
},
{
"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,
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"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,
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"updated_at": "2021-11-28T01:38:22.103000Z",
"spacegroup": 110
},
{
"id": "mp-1045812",
"created_at": "2022-09-04T14:48:01.104071Z",
"structure_string": "Ca2 Fe2 P8 O24\n1.0\n4.397819 6.199819 0.000000\n-4.397819 6.199819 0.000000\n0.000000 4.906638 9.014569\nCa Fe P O\n2 2 8 24\ndirect\n0.953206 0.046794 0.750000 Ca\n0.046794 0.953206 0.250000 Ca\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.319012 0.303759 0.694735 P\n0.696241 0.680988 0.805265 P\n0.680988 0.696241 0.305265 P\n0.303759 0.319012 0.194735 P\n0.718329 0.272891 0.475174 P\n0.727109 0.281671 0.024826 P\n0.281671 0.727109 0.524826 P\n0.272891 0.718329 0.975174 P\n0.320455 0.530332 0.656294 O\n0.469668 0.679545 0.843706 O\n0.679545 0.469668 0.343706 O\n0.530332 0.320455 0.156294 O\n0.501310 0.233513 0.565139 O\n0.766487 0.498690 0.934861 O\n0.498690 0.766487 0.434861 O\n0.233513 0.501310 0.065139 O\n0.352978 0.195358 0.841881 O\n0.804642 0.647022 0.658119 O\n0.647022 0.804642 0.158119 O\n0.195358 0.352978 0.341881 O\n0.137757 0.291961 0.672693 O\n0.708039 0.862243 0.827307 O\n0.862243 0.708039 0.327307 O\n0.291961 0.137757 0.172693 O\n0.801433 0.309120 0.572966 O\n0.690880 0.198567 0.927034 O\n0.198566 0.690880 0.427034 O\n0.309120 0.801434 0.072966 O\n0.829165 0.110781 0.410575 O\n0.889219 0.170835 0.089425 O\n0.170835 0.889219 0.589425 O\n0.110781 0.829165 0.910575 O\n",
"nsites": 36,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ca-Fe-O-P",
"density": 2.7821820923130214,
"density_atomic": 0.0732337335955043,
"volume": 491.57673974183376,
"volume_molar": 8.223178669631137,
"formula_full": "Ca2 Fe2 P8 O24",
"formula_reduced": "CaFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -281.38321898,
"energy_per_atom": -7.816200527222222,
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"updated_at": "2021-11-28T01:38:30.672000Z",
"spacegroup": 15
},
{
"id": "mp-24229",
"created_at": "2022-09-04T14:48:01.137068Z",
"structure_string": "Na4 Ca2 H20 C4 O22\n1.0\n3.855789 7.304022 0.000000\n-3.855789 7.304022 0.000000\n0.000000 6.872689 8.952876\nNa Ca H C O\n4 2 20 4 22\ndirect\n0.102519 0.721449 0.486314 Na\n0.278551 0.897481 0.013686 Na\n0.897481 0.278551 0.513686 Na\n0.721449 0.102519 0.986314 Na\n0.193122 0.806878 0.750000 Ca\n0.806878 0.193122 0.250000 Ca\n0.239119 0.407702 0.750712 H\n0.592298 0.760881 0.749288 H\n0.760881 0.592298 0.249288 H\n0.407702 0.239119 0.250712 H\n0.219926 0.349093 0.918106 H\n0.650907 0.780074 0.581894 H\n0.274494 0.493248 0.047358 H\n0.506752 0.725506 0.452642 H\n0.725506 0.506752 0.952642 H\n0.493248 0.274494 0.547358 H\n0.086844 0.705861 0.074020 H\n0.349093 0.219926 0.418106 H\n0.913156 0.294139 0.925980 H\n0.705861 0.086844 0.574020 H\n0.528828 0.349753 0.770176 H\n0.650247 0.471172 0.729824 H\n0.471172 0.650247 0.229824 H\n0.349753 0.528828 0.270176 H\n0.780074 0.650907 0.081894 H\n0.294139 0.913156 0.425980 H\n0.787381 0.835057 0.816546 C\n0.835057 0.787381 0.316546 C\n0.164943 0.212619 0.683454 C\n0.212619 0.164943 0.183454 C\n0.891189 0.897666 0.674885 O\n0.779822 0.352581 0.000063 O\n0.352581 0.779822 0.500063 O\n0.220178 0.647419 0.999937 O\n0.442939 0.262719 0.311817 O\n0.737281 0.557061 0.188183 O\n0.557061 0.737281 0.688183 O\n0.262719 0.442939 0.811817 O\n0.647419 0.220178 0.499937 O\n0.102334 0.108811 0.825115 O\n0.108811 0.102334 0.325115 O\n0.897666 0.891189 0.174885 O\n0.635986 0.781750 0.864348 O\n0.218250 0.364014 0.635652 O\n0.364014 0.218250 0.135652 O\n0.781750 0.635986 0.364348 O\n0.177869 0.158152 0.588491 O\n0.671918 0.328082 0.750000 O\n0.158152 0.177869 0.088491 O\n0.841848 0.822131 0.911509 O\n0.328082 0.671918 0.250000 O\n0.822131 0.841848 0.411509 O\n",
"nsites": 52,
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"volume": 504.2755337718229,
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"formula_full": "Na4 Ca2 H20 C4 O22",
"formula_reduced": "Na2CaH10C2O11",
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},
{
"id": "mp-1112923",
"created_at": "2022-09-04T14:48:01.173606Z",
"structure_string": "Cs2 Sc1 Au1 I6\n1.0\n0.000000 5.959048 5.959048\n5.959048 0.000000 5.959048\n5.959048 5.959048 0.000000\nCs Sc Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Au\n0.754953 0.245047 0.245047 I\n0.245047 0.245047 0.754953 I\n0.245047 0.754953 0.754953 I\n0.245047 0.754953 0.245047 I\n0.754953 0.245047 0.754953 I\n0.754953 0.754953 0.245047 I\n",
"nsites": 10,
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"Au",
"I"
],
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"density": 4.9797196902089595,
"density_atomic": 0.023628674155341242,
"volume": 423.2146050285055,
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"formula_full": "Cs2 Sc1 Au1 I6",
"formula_reduced": "Cs2ScAuI6",
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